All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| BMK | BMK-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 17.18 | -0.9567 | 16.78 | -1.3554 |
| 2 | 81.98 | -1.2375 | 81.41 | -1.8144 |
| 3 | 41.97 | -0.2137 | 41.85 | -0.3272 |
| 4 | 41.97 | -0.2137 | 41.85 | -0.3272 |
| 5 | 17.06 | -0.9399 | 17.00 | -1.0005 |
| 6 | 17.06 | -0.9399 | 17.00 | -1.0005 |
| 7 | 31.94 | 1.5554 | 31.38 | 0.9954 |
| 8 | 54.40 | -2.6185 | 53.28 | -3.7379 |
| 9 | -0.21 | -2.4782 | -0.35 | -2.6227 |
| 10 | 105.57 | -0.6066 | 105.43 | -0.7547 |
| 11 | 3.55 | -3.8810 | 2.19 | -5.2378 |
| 12 | 58.28 | -1.8940 | 57.47 | -2.6971 |
| 13 | -0.52 | -0.1792 | -1.68 | -1.3375 |
| 14 | -0.52 | -0.1792 | -1.68 | -1.3375 |
| 15 | 14.10 | 0.7244 | 14.36 | 0.9797 |
| 16 | 14.10 | 0.7244 | 14.36 | 0.9797 |
| 17 | 3.24 | 0.1380 | 1.38 | -1.7168 |
| 18 | 3.24 | 0.1380 | 1.38 | -1.7168 |
| 19 | 13.49 | -0.1185 | 13.37 | -0.2403 |
| 20 | 13.49 | -0.1185 | 13.37 | -0.2403 |
| 21 | -14.55 | -2.0125 | -16.04 | -3.4995 |
| 22 | 23.02 | 2.9101 | 21.40 | 1.2925 |
| 23 | 2.87 | -0.0206 | 2.89 | -0.0003 |
| 24 | 31.62 | 2.0002 | 31.61 | 1.9870 |
| 25 | -3.25 | -0.4653 | -4.70 | -1.9159 |
| 26 | 18.59 | 1.2551 | 17.31 | -0.0169 |
| 27 | 11.06 | 0.0966 | 10.89 | -0.0704 |
| 28 | 49.85 | 2.6508 | 49.24 | 2.0389 |
| 29 | 13.28 | -1.4140 | 13.14 | -1.5512 |
| 30 | 12.76 | 2.0358 | 12.65 | 1.9307 |
| 31 | 3.32 | 0.1487 | 2.84 | -0.3289 |
| 32 | 23.62 | 0.9418 | 23.29 | 0.6110 |
| 33 | 2.99 | 1.2737 | 2.26 | 0.5418 |
| 34 | 44.34 | 2.5930 | 43.90 | 2.1521 |
| 35 | 6.85 | -0.0034 | 4.71 | -2.1421 |
| 36 | 34.79 | 1.8214 | 34.43 | 1.4593 |
| 37 | 46.21 | -1.9545 | 46.31 | -1.8503 |
| 38 | 34.71 | 1.6021 | 34.79 | 1.6831 |
| 39 | 3.96 | -1.7407 | 3.74 | -1.9579 |
| 40 | 5.76 | -2.9386 | 5.54 | -3.1575 |
| 41 | 4.35 | -0.7537 | 3.97 | -1.1307 |
| 42 | 20.18 | -1.0152 | 19.81 | -1.3865 |
| 43 | 10.43 | -1.6729 | 9.84 | -2.2571 |
| 44 | 15.41 | 0.1140 | 14.86 | -0.4395 |
| 45 | 5.78 | -0.9157 | 4.91 | -1.7867 |
| 46 | 16.64 | -2.9641 | 15.74 | -3.8601 |
| 47 | 9.89 | 0.2853 | 9.82 | 0.2240 |
| 48 | 9.89 | 0.2853 | 9.82 | 0.2240 |
| 49 | 3.00 | -0.2023 | 2.00 | -1.1968 |
| 50 | 11.91 | -0.7858 | 10.91 | -1.7948 |
| 51 | -1.12 | -2.8220 | -2.29 | -3.9884 |
| 52 | 5.67 | -2.2329 | 4.53 | -3.3705 |
| 53 | 3.05 | -0.3526 | 2.00 | -1.3989 |
| 54 | 18.05 | -1.8514 | 16.61 | -3.2889 |
| 55 | -1.20 | -2.9953 | -1.57 | -3.3700 |
| 56 | 29.43 | -3.9712 | 29.05 | -4.3455 |
| 57 | 12.26 | -1.4416 | 11.61 | -2.0937 |
| 58 | 6.44 | -1.6556 | 5.76 | -2.3379 |
| 59 | 3.84 | 0.7407 | 3.50 | 0.3971 |
| 60 | 23.97 | 0.7688 | 23.50 | 0.2987 |
| 61 | 10.15 | -0.5520 | 9.89 | -0.8117 |
| 62 | 10.98 | -2.1249 | 10.72 | -2.3850 |
| 63 | 3.46 | -0.0381 | 2.99 | -0.5055 |
| 64 | 16.86 | -0.4381 | 16.36 | -0.9442 |
| 65 | 7.02 | -2.7819 | 6.83 | -2.9702 |
| 66 | 7.99 | -2.4068 | 7.80 | -2.5966 |
| 67 | 7.67 | -0.3278 | 6.75 | -1.2469 |
| 68 | 21.20 | -1.1972 | 20.31 | -2.0945 |
| 69 | 9.45 | 1.9506 | 7.99 | 0.4893 |
| 70 | 18.83 | 0.5317 | 17.76 | -0.5417 |
| 71 | 11.33 | 0.9350 | 10.08 | -0.3206 |
| 72 | 17.42 | 0.0196 | 15.79 | -1.6126 |
| 73 | 13.74 | -0.7583 | 12.69 | -1.8146 |
| 74 | 15.68 | -2.1231 | 14.61 | -3.1900 |
| 75 | 40.50 | 2.1041 | 40.35 | 1.9462 |
| 76 | 40.50 | 2.1041 | 40.35 | 1.9462 |
| MD | -0.43 | -1.06 | ||
| MAD | 1.29 | 1.65 | ||
| RMSD | 1.63 | 2.00 | ||